5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol

C22H14Cl4O2S4 — CID 160799410

IUPAC5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol
SMILESO=Cc1cc(Sc2cccc(Cl)c2)c(Cl)s1.OCc1cc(Sc2cccc(Cl)c2)c(Cl)s1
InChIInChI=1S/C11H8Cl2OS2.C11H6Cl2OS2/c2*12-7-2-1-3-8(4-7)15-10-5-9(6-14)16-11(10)13/h1-5,14H,6H2;1-6H
InChIKeySCWHIRVMDSPVTO-UHFFFAOYSA-N
MW580.43 g/mol
LogP9.72
Rot. Bonds6

About 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol

5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol (PubChem CID 160799410) has the molecular formula C22H14Cl4O2S4 and a molecular weight of 580.43 g/mol. Its IUPAC name is 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol.

Molecular Properties

Compound Name5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol
PubChem CID160799410
Molecular FormulaC22H14Cl4O2S4
Molecular Weight580.43 g/mol
Exact Mass577.86
IUPAC Name5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol
SMILESO=Cc1cc(Sc2cccc(Cl)c2)c(Cl)s1.OCc1cc(Sc2cccc(Cl)c2)c(Cl)s1
InChIInChI=1S/C11H8Cl2OS2.C11H6Cl2OS2/c2*12-7-2-1-3-8(4-7)15-10-5-9(6-14)16-11(10)13/h1-5,14H,6H2;1-6H
InChIKeySCWHIRVMDSPVTO-UHFFFAOYSA-N
XLogP9.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.43
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol?
The IUPAC name of 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol (CID 160799410) is 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol.
What is the SMILES notation for 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol?
The canonical SMILES for 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol is O=Cc1cc(Sc2cccc(Cl)c2)c(Cl)s1.OCc1cc(Sc2cccc(Cl)c2)c(Cl)s1.
What is the InChIKey of 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol?
The InChIKey is SCWHIRVMDSPVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2OS2.C11H6Cl2OS2/c2*12-7-2-1-3-8(4-7)15-10-5-9(6-14)16-11(10)13/h1-5,14H,6H2;1-6H.
What are the key properties of 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol?
5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol has a molecular weight of 580.43 g/mol, XLogP of 9.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbaldehyde;[5-chloro-4-(3-chlorophenyl)sulfanylthiophen-2-yl]methanol is sourced from PubChem (CID 160799410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).